1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine

C21H26FN3O — CID 174195545

IUPAC1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine
SMILESCC(c1cccc2c1CC(C)(C)O2)N1CCN(c2ccncc2F)CC1
InChIInChI=1S/C21H26FN3O/c1-15(16-5-4-6-20-17(16)13-21(2,3)26-20)24-9-11-25(12-10-24)19-7-8-23-14-18(19)22/h4-8,14-15H,9-13H2,1-3H3
InChIKeyBYVLVYAWMWELOZ-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.82
Rot. Bonds3

About 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine

1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine (PubChem CID 174195545) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine
PubChem CID174195545
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine
SMILESCC(c1cccc2c1CC(C)(C)O2)N1CCN(c2ccncc2F)CC1
InChIInChI=1S/C21H26FN3O/c1-15(16-5-4-6-20-17(16)13-21(2,3)26-20)24-9-11-25(12-10-24)19-7-8-23-14-18(19)22/h4-8,14-15H,9-13H2,1-3H3
InChIKeyBYVLVYAWMWELOZ-UHFFFAOYSA-N
XLogP3.82
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine?
The IUPAC name of 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine (CID 174195545) is 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine.
What is the SMILES notation for 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine?
The canonical SMILES for 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine is CC(c1cccc2c1CC(C)(C)O2)N1CCN(c2ccncc2F)CC1.
What is the InChIKey of 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine?
The InChIKey is BYVLVYAWMWELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-15(16-5-4-6-20-17(16)13-21(2,3)26-20)24-9-11-25(12-10-24)19-7-8-23-14-18(19)22/h4-8,14-15H,9-13H2,1-3H3.
What are the key properties of 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine?
1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine has a molecular weight of 355.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethyl-3H-1-benzofuran-4-yl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine is sourced from PubChem (CID 174195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).